Fix tests

src/dxtb/_src/calculators/base.py

@@ -48,6 +48,8 @@ class Calculator(AnalyticalCalculator, AutogradCalculator, NumericalCalculator):
     )
     """Names of implemented methods of the Calculator."""
 
+    # The main implementation can be found in calculator base classes:
+    # dxtb/_src/calculators/types/base.py
     def calculate(
         self,
         properties: list[str],

src/dxtb/_src/calculators/config/integral.py

@@ -135,3 +135,12 @@ def __init__(
                 "The driver must be of type 'int' or 'str', but "
                 f"'{type(driver)}' was given."
             )
+
+    def __str__(self) -> str:  # pragma: no cover
+        return (
+            f"ConfigIntegrals(level={self.level}, cutoff={self.cutoff}, "
+            f"driver={self.driver}, uplo={self.uplo})"
+        )
+
+    def __repr__(self) -> str:  # pragma: no cover
+        return str(self)

src/dxtb/_src/calculators/config/main.py

@@ -113,7 +113,7 @@ def __init__(
         force_convergence: bool = False,
         fermi_etemp: float = defaults.FERMI_ETEMP,
         fermi_maxiter: int = defaults.FERMI_MAXITER,
-        fermi_thresh: dict = defaults.FERMI_THRESH,
+        fermi_thresh: float | int | None = defaults.FERMI_THRESH,
         fermi_partition: str | int = defaults.FERMI_PARTITION,
         # cache
         cache_enabled: bool = defaults.CACHE_ENABLED,

src/dxtb/_src/calculators/types/base.py

@@ -521,13 +521,17 @@ def __init__(
             opts = Config(**opts, **dd)
         self.opts = opts
 
-        # set integral level based on parametrization
-        if par.meta is not None:
-            if par.meta.name is not None:
-                if "gfn1" in par.meta.name.casefold():
-                    self.opts.ints.level = labels.INTLEVEL_HCORE
-                elif "gfn2" in par.meta.name.casefold():
-                    self.opts.ints.level = labels.INTLEVEL_QUADRUPOLE
+        # Set integral level based on parametrization. For the tests, we want
+        # to turn this off. Otherwise, all GFN2-xTB tests will fail without
+        # `libcint`, even when integrals are not tested (e.g. D4SC). This is
+        # caused by the integral factories in this very constructor.
+        if kwargs.pop("auto_int_level", True):
+            if par.meta is not None:
+                if par.meta.name is not None:
+                    if "gfn1" in par.meta.name.casefold():
+                        self.opts.ints.level = labels.INTLEVEL_HCORE
+                    elif "gfn2" in par.meta.name.casefold():
+                        self.opts.ints.level = labels.INTLEVEL_QUADRUPOLE
 
         # create cache
         self.cache = CalculatorCache(**dd) if cache is None else cache

src/dxtb/_src/scf/iterator.py

@@ -173,7 +173,7 @@ def get_refocc(
 
     n0 = torch.where(
         orb_per_shell != 0,
-        storch.divide(refocc, orb_per_shell),
+        storch.divide(refocc, orb_per_shell.type(refocc.dtype)),
         torch.tensor(0, device=refs.device, dtype=refs.dtype),
     )
 

test/test_classical/test_dispersion/test_d4sc.py

@@ -58,7 +58,7 @@ def test_single(dtype: torch.dtype, name: str):
     ref = sample["edisp_d4sc"].to(**dd)
     charges = torch.tensor(0.0, **dd)
 
-    calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd)
+    calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd, auto_int_level=False)
 
     result = calc.singlepoint(positions, charges)
     d4sc = calc.interactions.get_interaction("DispersionD4SC")
@@ -96,7 +96,7 @@ def test_batch(dtype: torch.dtype, name1: str, name2: str):
         )
     )
 
-    calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd)
+    calc = Calculator(numbers, GFN2_XTB, opts=opts, **dd, auto_int_level=False)
 
     result = calc.singlepoint(positions)
     d4sc = calc.interactions.get_interaction("DispersionD4SC")

test/test_coulomb/test_es3_general.py

@@ -122,7 +122,7 @@ def test_change_device_fail() -> None:
 
 
 def test_device_fail_numbers() -> None:
-    n = torch.tensor([3, 1], device="cpu")
+    n = torch.tensor([3, 1], dtype=torch.float, device="cpu")
     numbers = MockTensor(n)
     numbers.device = "cuda"